| Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4, 5-dicyanophenyl) amino) ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents … N Dege, H Gökce, OE Doğan, G Alpaslan, T Ağar, S Muthu, Y Sert Colloids and Surfaces A: Physicochemical and Engineering Aspects 638, 128311, 2022 | 204 | 2022 |
| Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene) semicarbazide M Raja, RR Muhamed, S Muthu, M Suresh Journal of Molecular Structure 1141, 284-298, 2017 | 174 | 2017 |
| Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir: a potential antiviral drug JC Prasana, S Muthu, CS Abraham Computational biology and chemistry 78, 9-17, 2019 | 167 | 2019 |
| Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene … S Muthu, JU Maheswari Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 92, 154-163, 2012 | 153 | 2012 |
| Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1, 2, 4-triazol-1-yl … NR Sheela, S Muthu, S Sampathkrishnan Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 120, 237-251, 2014 | 142 | 2014 |
| Quantum mechanical, spectroscopic and docking studies of 2-amino-3-bromo-5-nitropyridine by density functional method CS Abraham, JC Prasana, S Muthu Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 181, 153-163, 2017 | 109 | 2017 |
| Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2, 4 Dibromoaniline CS Abraham, JC Prasana, S Muthu, M Raja Journal of Molecular Structure 1160, 393-405, 2018 | 105 | 2018 |
| Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR, FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies MH Rahuman, S Muthu, BR Raajaraman, M Raja, H Umamahesvari Heliyon 6 (9), 2020 | 94 | 2020 |
| Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino) piperidine S Janani, H Rajagopal, S Muthu, S Aayisha, M Raja Journal of Molecular Structure 1230, 129657, 2021 | 91 | 2021 |
| Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach CS Abraham, S Muthu, JC Prasana, S Armaković, SJ Armaković, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 222, 117188, 2019 | 90 | 2019 |
| Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro … P Manjusha, JC Prasana, S Muthu, BF Rizwana Computational Biology and Chemistry 88, 107330, 2020 | 88 | 2020 |
| Spectroscopic (FT-IR, FT-Raman) investigation, topology (ESP, ELF, LOL) analyses, charge transfer excitation and molecular docking (dengue, HCV) studies on ribavirin S Muthu, JC Prasana, CS Abraham, M Raja Chemical Data Collections 17, 236-250, 2018 | 86 | 2018 |
| DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4, 5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: alpha-2 … S Aayisha, TSR Devi, S Janani, S Muthu, M Raja, S Sevvanthi Journal of Molecular Structure 1186, 468-481, 2019 | 84 | 2019 |
| Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method S Muthu, A Prabhakaran Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 129, 184-192, 2014 | 84 | 2014 |
| Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir BF Rizwana, JC Prasana, CS Abraham, S Muthu Journal of Molecular Structure 1164, 447-458, 2018 | 82 | 2018 |
| Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), first order hyperpolarizability, NBO and molecular docking study of (E)-1-(4-bromobenzylidene) semicarbazide M Raja, RR Muhamed, S Muthu, M Suresh Journal of Molecular Structure 1128, 481-492, 2017 | 82 | 2017 |
| Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO–LUMO of 4-methyl-N-(3-nitrophenyl) benzene sulfonamide with experimental and theoretical approaches K Sarojini, H Krishnan, CC Kanakam, S Muthu Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 108, 159-170, 2013 | 82 | 2013 |
| Quantum mechanical, spectroscopic study (FT-IR and FT-Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory … S Sakthivel, T Alagesan, S Muthu, CS Abraham, E Geetha Journal of Molecular Structure 1156, 645-656, 2018 | 81 | 2018 |
| Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1H, 13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo [d] imidazole-2 (3H … M Pandey, S Muthu, NMN Gowda Journal of Molecular Structure 1130, 511-521, 2017 | 81 | 2017 |
| Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and … N Issaoui, H Ghalla, S Muthu, HT Flakus, B Oujia Spectrochimica acta part a: molecular and biomolecular spectroscopy 136 …, 2015 | 81 | 2015 |
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